CAS RN: 5907-38-0
Metamizole Sodium Monohydrate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: starshine_CAS5907-38-0
- Purity/Analytical Methods: >99.0%
5907-38-0 / sodium;[(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-yl)-methylamino]methanesulfonate;hydrate
Basic Information
CAS
5907-38-0
Multi CAS
Yes
Molecular Formula
C13H20N3NAO5S
Molecular Weight
353.370000
Exact Mass
353.102136
InChI
InChI=1S/C13H19N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8,10,12H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1
InChIKey
IDBIATWGDLGRDM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
80.88
TPSA
115.49
LogP / Solubility
WLOGP
-3.75
MLOGP
-3.28
XLogP3
-3.75
Consensus LogP
-3.59
Log S (ESOL)
0.4
Class (ESOL)
Highly soluble
Log S (Ali)
0.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.67
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
